(1R,2S,3R)-2-benzoyl-3-(2-nitrophenyl)cyclopropane-1-carbaldehyde

C17H13NO4 — CID 134948826

IUPAC(1R,2S,3R)-2-benzoyl-3-(2-nitrophenyl)cyclopropane-1-carbaldehyde
SMILESO=C[C@H]1[C@@H](C(=O)c2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H13NO4/c19-10-13-15(12-8-4-5-9-14(12)18(21)22)16(13)17(20)11-6-2-1-3-7-11/h1-10,13,15-16H/t13-,15-,16-/m1/s1
InChIKeyAISMIVUCBKDCBH-FVQBIDKESA-N
MW295.29 g/mol
LogP3.01
Rot. Bonds5

About (1R,2S,3R)-2-benzoyl-3-(2-nitrophenyl)cyclopropane-1-carbaldehyde

(1R,2S,3R)-2-benzoyl-3-(2-nitrophenyl)cyclopropane-1-carbaldehyde (PubChem CID 134948826) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is (1R,2S,3R)-2-benzoyl-3-(2-nitrophenyl)cyclopropane-1-carbaldehyde.

Molecular Properties

Compound Name(1R,2S,3R)-2-benzoyl-3-(2-nitrophenyl)cyclopropane-1-carbaldehyde
PubChem CID134948826
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Name(1R,2S,3R)-2-benzoyl-3-(2-nitrophenyl)cyclopropane-1-carbaldehyde
SMILESO=C[C@H]1[C@@H](C(=O)c2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H13NO4/c19-10-13-15(12-8-4-5-9-14(12)18(21)22)16(13)17(20)11-6-2-1-3-7-11/h1-10,13,15-16H/t13-,15-,16-/m1/s1
InChIKeyAISMIVUCBKDCBH-FVQBIDKESA-N
XLogP3.01
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,3R)-2-benzoyl-3-(4-nitrophenyl)cyclopropane-1-carbaldehyde
CID 102104980
[(2S,3S)-3-(2-nitrophenyl)oxiran-2-yl]-phenylmethanone
CID 24944301
[(2R,3S)-3-(2-nitrophenyl)aziridin-2-yl]-phenylmethanone
CID 21231311
(1R,2S,3R)-2-(4-bromobenzoyl)-3-phenylcyclopropane-1-carbaldehyde
CID 101448676
(2S,3R)-3-(2-nitrophenyl)oxirane-2-carboxamide
CID 125497488
(1R,2S,3R)-2-benzoyl-3-(2-methylpropyl)cyclopropane-1-carbaldehyde
CID 134999793
2-(2-nitrophenyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylic acid
CID 151291295
(1R,1aS,6aS)-5-nitro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 125453711
(1R,1aR,6aR)-5-nitro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 125453709
azanide;1,2-dinitrobenzene;platinum
CID 158959684
[(2S,3R)-2,3-diphenylcyclopropyl]-phenylmethanone
CID 13111202
dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-4H-pyran-3,5-dicarboxylate
CID 10914985

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-2-benzoyl-3-(2-nitrophenyl)cyclopropane-1-carbaldehyde?
The IUPAC name of (1R,2S,3R)-2-benzoyl-3-(2-nitrophenyl)cyclopropane-1-carbaldehyde (CID 134948826) is (1R,2S,3R)-2-benzoyl-3-(2-nitrophenyl)cyclopropane-1-carbaldehyde.
What is the SMILES notation for (1R,2S,3R)-2-benzoyl-3-(2-nitrophenyl)cyclopropane-1-carbaldehyde?
The canonical SMILES for (1R,2S,3R)-2-benzoyl-3-(2-nitrophenyl)cyclopropane-1-carbaldehyde is O=C[C@H]1[C@@H](C(=O)c2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-].
What is the InChIKey of (1R,2S,3R)-2-benzoyl-3-(2-nitrophenyl)cyclopropane-1-carbaldehyde?
The InChIKey is AISMIVUCBKDCBH-FVQBIDKESA-N. The full InChI is InChI=1S/C17H13NO4/c19-10-13-15(12-8-4-5-9-14(12)18(21)22)16(13)17(20)11-6-2-1-3-7-11/h1-10,13,15-16H/t13-,15-,16-/m1/s1.
What are the key properties of (1R,2S,3R)-2-benzoyl-3-(2-nitrophenyl)cyclopropane-1-carbaldehyde?
(1R,2S,3R)-2-benzoyl-3-(2-nitrophenyl)cyclopropane-1-carbaldehyde has a molecular weight of 295.29 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R)-2-benzoyl-3-(2-nitrophenyl)cyclopropane-1-carbaldehyde is sourced from PubChem (CID 134948826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).